(3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155833374

IUPAC(3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CCCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-21-9-13(8-19-21)10-22-11-16(15-6-7-24-17(15)12-22)18(23)20-14-4-2-3-5-14;3-2(4,5)1(6)7/h8-9,14-17H,2-7,10-12H2,1H3,(H,20,23);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyPLHJIDRTGIEHCB-NINZUIERSA-N
MW446.47 g/mol
LogP1.95
Rot. Bonds4

About (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155833374) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155833374
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name(3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CCCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-21-9-13(8-19-21)10-22-11-16(15-6-7-24-17(15)12-22)18(23)20-14-4-2-3-5-14;3-2(4,5)1(6)7/h8-9,14-17H,2-7,10-12H2,1H3,(H,20,23);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyPLHJIDRTGIEHCB-NINZUIERSA-N
XLogP1.95
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155833374) is (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CCCC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PLHJIDRTGIEHCB-NINZUIERSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-21-9-13(8-19-21)10-22-11-16(15-6-7-24-17(15)12-22)18(23)20-14-4-2-3-5-14;3-2(4,5)1(6)7/h8-9,14-17H,2-7,10-12H2,1H3,(H,20,23);(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-N-cyclopentyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).